data_2IL # _chem_comp.id 2IL _chem_comp.name "(3R)-3-(dodecanoyloxy)tetradecanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H50 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-07-10 _chem_comp.pdbx_modified_date 2018-02-23 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 426.673 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2IL _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1QFF _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 2IL C1 C1 C 0 1 N N N 54.062 74.733 54.255 -1.113 5.228 -0.733 C1 2IL 1 2IL O1 O1 O 0 1 N Y N 53.619 73.493 54.068 -1.009 6.530 -1.045 O1 2IL 2 2IL C2 C2 C 0 1 N N N 53.115 75.714 54.907 -0.970 4.784 0.700 C2 2IL 3 2IL O2 O2 O 0 1 N N N 55.183 75.097 53.916 -1.327 4.414 -1.600 O2 2IL 4 2IL C3 C3 C 0 1 N N R 52.785 76.899 53.995 -1.278 3.289 0.803 C3 2IL 5 2IL O3 O3 O 0 1 N N N 51.925 77.802 54.654 -0.387 2.549 -0.073 O3 2IL 6 2IL C4 C4 C 0 1 N N N 52.165 76.380 52.691 -2.728 3.037 0.385 C4 2IL 7 2IL O4 O4 O 0 1 N N N 53.797 78.967 55.325 0.948 2.202 1.654 O4 2IL 8 2IL C5 C5 C 0 1 N N N 51.263 77.342 51.931 -3.080 1.567 0.624 C5 2IL 9 2IL C6 C6 C 0 1 N N N 51.931 78.643 51.545 -4.530 1.315 0.206 C6 2IL 10 2IL C7 C7 C 0 1 N N N 51.073 79.335 50.498 -4.882 -0.155 0.445 C7 2IL 11 2IL C8 C8 C 0 1 N N N 51.421 80.797 50.308 -6.332 -0.407 0.027 C8 2IL 12 2IL C9 C9 C 0 1 N N N 50.631 81.363 49.143 -6.683 -1.877 0.266 C9 2IL 13 2IL C10 C10 C 0 1 N N N 50.922 82.833 48.918 -8.134 -2.128 -0.152 C10 2IL 14 2IL C11 C11 C 0 1 N N N 50.273 83.326 47.632 -8.485 -3.598 0.087 C11 2IL 15 2IL C12 C12 C 0 1 N N N 50.400 84.834 47.492 -9.935 -3.850 -0.331 C12 2IL 16 2IL C13 C13 C 0 1 N N N 49.727 85.321 46.225 -10.287 -5.320 -0.092 C13 2IL 17 2IL C14 C14 C 0 1 N N N 49.683 86.822 46.202 -11.737 -5.572 -0.510 C14 2IL 18 2IL C15 C15 C 0 1 N N N 52.603 78.716 55.488 0.749 2.081 0.468 C15 2IL 19 2IL C16 C16 C 0 1 N N N 51.720 79.308 56.574 1.776 1.405 -0.403 C16 2IL 20 2IL C17 C17 C 0 1 N N N 50.445 79.939 56.033 2.966 0.970 0.455 C17 2IL 21 2IL C18 C18 C 0 1 N N N 50.732 81.098 55.103 4.008 0.283 -0.430 C18 2IL 22 2IL C19 C19 C 0 1 N N N 49.451 81.828 54.716 5.198 -0.153 0.428 C19 2IL 23 2IL C20 C20 C 0 1 N N N 49.743 83.010 53.799 6.240 -0.839 -0.457 C20 2IL 24 2IL C21 C21 C 0 1 N N N 48.467 83.715 53.368 7.430 -1.275 0.401 C21 2IL 25 2IL C22 C22 C 0 1 N N N 48.763 84.853 52.404 8.472 -1.961 -0.484 C22 2IL 26 2IL C23 C23 C 0 1 N N N 47.483 85.505 51.894 9.662 -2.397 0.374 C23 2IL 27 2IL C24 C24 C 0 1 N N N 47.804 86.642 50.931 10.704 -3.083 -0.511 C24 2IL 28 2IL C25 C25 C 0 1 N N N 46.548 87.264 50.340 11.894 -3.519 0.347 C25 2IL 29 2IL C26 C26 C 0 1 N N N 46.911 88.354 49.351 12.937 -4.206 -0.538 C26 2IL 30 2IL HO1 HO1 H 0 1 N Y N 54.295 72.975 53.648 -1.108 6.766 -1.977 HO1 2IL 31 2IL H2 H2 H 0 1 N N N 52.181 75.190 55.158 0.049 4.969 1.038 H2 2IL 32 2IL H2A H2A H 0 1 N N N 53.580 76.096 55.828 -1.667 5.342 1.325 H2A 2IL 33 2IL H3 H3 H 0 1 N N N 53.728 77.406 53.743 -1.134 2.958 1.832 H3 2IL 34 2IL H4 H4 H 0 1 N N N 52.989 76.096 52.020 -3.392 3.669 0.975 H4 2IL 35 2IL H4A H4A H 0 1 N N N 51.569 75.489 52.937 -2.848 3.272 -0.672 H4A 2IL 36 2IL H5 H5 H 0 1 N N N 50.923 76.843 51.012 -2.417 0.934 0.034 H5 2IL 37 2IL H5A H5A H 0 1 N N N 50.395 77.575 52.565 -2.961 1.332 1.682 H5A 2IL 38 2IL H6 H6 H 0 1 N N N 52.027 79.288 52.431 -5.193 1.948 0.796 H6 2IL 39 2IL H6A H6A H 0 1 N N N 52.929 78.439 51.130 -4.650 1.550 -0.851 H6A 2IL 40 2IL H7 H7 H 0 1 N N N 51.208 78.816 49.537 -4.219 -0.788 -0.145 H7 2IL 41 2IL H7A H7A H 0 1 N N N 50.020 79.264 50.808 -4.762 -0.390 1.503 H7A 2IL 42 2IL H8 H8 H 0 1 N N N 51.173 81.354 51.223 -6.995 0.226 0.617 H8 2IL 43 2IL H8A H8A H 0 1 N N N 52.497 80.893 50.101 -6.451 -0.172 -1.031 H8A 2IL 44 2IL H9 H9 H 0 1 N N N 50.894 80.806 48.232 -6.020 -2.509 -0.324 H9 2IL 45 2IL H9A H9A H 0 1 N N N 49.557 81.241 49.350 -6.564 -2.112 1.324 H9A 2IL 46 2IL H10 H10 H 0 1 N N N 50.527 83.412 49.766 -8.797 -1.496 0.438 H10 2IL 47 2IL H10A H10A H 0 0 N N N 52.010 82.978 48.851 -8.253 -1.894 -1.210 H10A 2IL 48 2IL H11 H11 H 0 1 N N N 50.765 82.844 46.775 -7.822 -4.231 -0.503 H11 2IL 49 2IL H11A H11A H 0 0 N N N 49.207 83.056 47.642 -8.366 -3.833 1.144 H11A 2IL 50 2IL H12 H12 H 0 1 N N N 49.926 85.317 48.359 -10.598 -3.218 0.259 H12 2IL 51 2IL H12A H12A H 0 0 N N N 51.466 85.104 47.459 -10.055 -3.615 -1.389 H12A 2IL 52 2IL H13 H13 H 0 1 N N N 50.292 84.961 45.353 -9.623 -5.953 -0.682 H13 2IL 53 2IL H13A H13A H 0 0 N N N 48.701 84.927 46.185 -10.167 -5.555 0.965 H13A 2IL 54 2IL H14 H14 H 0 1 N N N 49.192 87.161 45.278 -11.987 -6.619 -0.340 H14 2IL 55 2IL H14A H14A H 0 0 N N N 49.117 87.185 47.072 -12.400 -4.939 0.080 H14A 2IL 56 2IL H14B H14B H 0 0 N N N 50.708 87.219 46.240 -11.856 -5.337 -1.568 H14B 2IL 57 2IL H16 H16 H 0 1 N N N 51.443 78.507 57.275 1.331 0.531 -0.878 H16 2IL 58 2IL H16A H16A H 0 0 N N N 52.293 80.080 57.108 2.116 2.101 -1.170 H16A 2IL 59 2IL H17 H17 H 0 1 N N N 49.877 79.175 55.482 3.411 1.844 0.929 H17 2IL 60 2IL H17A H17A H 0 0 N N N 49.844 80.304 56.879 2.625 0.274 1.222 H17A 2IL 61 2IL H18 H18 H 0 1 N N N 51.408 81.804 55.608 3.563 -0.591 -0.905 H18 2IL 62 2IL H18A H18A H 0 0 N N N 51.215 80.715 54.192 4.349 0.979 -1.197 H18A 2IL 63 2IL H19 H19 H 0 1 N N N 48.782 81.127 54.195 5.643 0.722 0.902 H19 2IL 64 2IL H19A H19A H 0 0 N N N 48.958 82.195 55.628 4.857 -0.848 1.195 H19A 2IL 65 2IL H20 H20 H 0 1 N N N 50.383 83.727 54.334 5.795 -1.714 -0.932 H20 2IL 66 2IL H20A H20A H 0 0 N N N 50.269 82.646 52.904 6.581 -0.143 -1.224 H20A 2IL 67 2IL H21 H21 H 0 1 N N N 47.806 82.989 52.873 7.875 -0.400 0.876 H21 2IL 68 2IL H21A H21A H 0 0 N N N 47.964 84.121 54.258 7.089 -1.971 1.168 H21A 2IL 69 2IL H22 H22 H 0 1 N N N 49.368 85.612 52.922 8.027 -2.836 -0.959 H22 2IL 70 2IL H22A H22A H 0 0 N N N 49.328 84.457 51.547 8.813 -1.265 -1.251 H22A 2IL 71 2IL H23 H23 H 0 1 N N N 46.876 84.750 51.372 10.107 -1.523 0.849 H23 2IL 72 2IL H23A H23A H 0 0 N N N 46.916 85.904 52.748 9.321 -3.093 1.141 H23A 2IL 73 2IL H24 H24 H 0 1 N N N 48.363 87.419 51.473 10.259 -3.958 -0.985 H24 2IL 74 2IL H24A H24A H 0 0 N N N 48.424 86.249 50.112 11.045 -2.388 -1.278 H24A 2IL 75 2IL H25 H25 H 0 1 N N N 45.967 86.486 49.824 12.339 -2.645 0.822 H25 2IL 76 2IL H25A H25A H 0 0 N N N 45.943 87.697 51.150 11.554 -4.215 1.114 H25A 2IL 77 2IL H26 H26 H 0 1 N N N 45.992 88.792 48.934 13.277 -3.510 -1.304 H26 2IL 78 2IL H26A H26A H 0 0 N N N 47.490 89.136 49.864 13.784 -4.516 0.073 H26A 2IL 79 2IL H26B H26B H 0 0 N N N 47.514 87.925 48.538 12.491 -5.080 -1.012 H26B 2IL 80 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 2IL O2 C1 DOUB N N 1 2IL O1 C1 SING N N 2 2IL C1 C2 SING N N 3 2IL O1 HO1 SING N N 4 2IL C3 C2 SING N N 5 2IL C2 H2 SING N N 6 2IL C2 H2A SING N N 7 2IL C4 C3 SING N N 8 2IL C3 O3 SING N N 9 2IL C3 H3 SING N N 10 2IL O3 C15 SING N N 11 2IL C5 C4 SING N N 12 2IL C4 H4 SING N N 13 2IL C4 H4A SING N N 14 2IL O4 C15 DOUB N N 15 2IL C6 C5 SING N N 16 2IL C5 H5 SING N N 17 2IL C5 H5A SING N N 18 2IL C7 C6 SING N N 19 2IL C6 H6 SING N N 20 2IL C6 H6A SING N N 21 2IL C8 C7 SING N N 22 2IL C7 H7 SING N N 23 2IL C7 H7A SING N N 24 2IL C9 C8 SING N N 25 2IL C8 H8 SING N N 26 2IL C8 H8A SING N N 27 2IL C10 C9 SING N N 28 2IL C9 H9 SING N N 29 2IL C9 H9A SING N N 30 2IL C11 C10 SING N N 31 2IL C10 H10 SING N N 32 2IL C10 H10A SING N N 33 2IL C12 C11 SING N N 34 2IL C11 H11 SING N N 35 2IL C11 H11A SING N N 36 2IL C13 C12 SING N N 37 2IL C12 H12 SING N N 38 2IL C12 H12A SING N N 39 2IL C14 C13 SING N N 40 2IL C13 H13 SING N N 41 2IL C13 H13A SING N N 42 2IL C14 H14 SING N N 43 2IL C14 H14A SING N N 44 2IL C14 H14B SING N N 45 2IL C15 C16 SING N N 46 2IL C17 C16 SING N N 47 2IL C16 H16 SING N N 48 2IL C16 H16A SING N N 49 2IL C18 C17 SING N N 50 2IL C17 H17 SING N N 51 2IL C17 H17A SING N N 52 2IL C19 C18 SING N N 53 2IL C18 H18 SING N N 54 2IL C18 H18A SING N N 55 2IL C20 C19 SING N N 56 2IL C19 H19 SING N N 57 2IL C19 H19A SING N N 58 2IL C21 C20 SING N N 59 2IL C20 H20 SING N N 60 2IL C20 H20A SING N N 61 2IL C22 C21 SING N N 62 2IL C21 H21 SING N N 63 2IL C21 H21A SING N N 64 2IL C23 C22 SING N N 65 2IL C22 H22 SING N N 66 2IL C22 H22A SING N N 67 2IL C24 C23 SING N N 68 2IL C23 H23 SING N N 69 2IL C23 H23A SING N N 70 2IL C25 C24 SING N N 71 2IL C24 H24 SING N N 72 2IL C24 H24A SING N N 73 2IL C26 C25 SING N N 74 2IL C25 H25 SING N N 75 2IL C25 H25A SING N N 76 2IL C26 H26 SING N N 77 2IL C26 H26A SING N N 78 2IL C26 H26B SING N N 79 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 2IL SMILES ACDLabs 12.01 "O=C(O)CC(OC(=O)CCCCCCCCCCC)CCCCCCCCCCC" 2IL InChI InChI 1.03 "InChI=1S/C26H50O4/c1-3-5-7-9-11-13-15-17-19-21-24(23-25(27)28)30-26(29)22-20-18-16-14-12-10-8-6-4-2/h24H,3-23H2,1-2H3,(H,27,28)/t24-/m1/s1" 2IL InChIKey InChI 1.03 IKRFTYQBIVDIMM-XMMPIXPASA-N 2IL SMILES_CANONICAL CACTVS 3.370 "CCCCCCCCCCC[C@H](CC(O)=O)OC(=O)CCCCCCCCCCC" 2IL SMILES CACTVS 3.370 "CCCCCCCCCCC[CH](CC(O)=O)OC(=O)CCCCCCCCCCC" 2IL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCCC[C@H](CC(=O)O)OC(=O)CCCCCCCCCCC" 2IL SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCCCC(CC(=O)O)OC(=O)CCCCCCCCCCC" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 2IL "SYSTEMATIC NAME" ACDLabs 12.01 "(3R)-3-(dodecanoyloxy)tetradecanoic acid" 2IL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3R)-3-dodecanoyloxytetradecanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2IL "Create component" 2012-07-10 RCSB 2IL "Initial release" 2018-02-28 RCSB #